2-(4-methylphenyl)benzene-1-sulfonyl chloride

• ChemBase ID: 76249
• Molecular Formular: C13H11ClO2S
• Molecular Mass: 266.74324
• Monoisotopic Mass: 266.01682827
• SMILES: S(=O)(=O)(c1ccccc1c1ccc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1)c1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C13H11ClO2S/c1-10-6-8-11(9-7-10)12-4-2-3-5-13(12)17(14,15)16/h2-9H,1H3
• InChIKey: RONQPPYFBKIXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(4-methylphenyl)benzenesulfonyl chloride
• Synonyms: 2-(4-Methylphenyl)benzenesulphonyl chloride; 4'-Methyl-[1,1'-biphenyl]-2-sulphonyl chloride

Database IDs

• MDL Number: MFCD03840035
• PubChem SID: 162041156
• PubChem CID: 3388448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0801954
• LogD (pH = 7.4): 4.0801954
• Log P: 4.0801954
• Molar Refractivity: 70.4296 cm^3
• Polarizability: 29.05181 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under Argon